[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C37H39F3O9S2 — CID 22057182

IUPAC[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H35O6S.C7H5F3O3S/c1-29(2,3)35-27(31)20-33-22-17-18-26(25(19-22)34-21-28(32)36-30(4,5)6)37(23-13-9-7-10-14-23)24-15-11-8-12-16-24;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h7-19H,20-21H2,1-6H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyMETXPSOXIRBJDY-UHFFFAOYSA-M
MW748.84 g/mol
LogP7.83
Rot. Bonds10

About [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22057182) has the molecular formula C37H39F3O9S2 and a molecular weight of 748.84 g/mol. Its IUPAC name is [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
PubChem CID22057182
Molecular FormulaC37H39F3O9S2
Molecular Weight748.84 g/mol
Exact Mass748.20
IUPAC Name[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H35O6S.C7H5F3O3S/c1-29(2,3)35-27(31)20-33-22-17-18-26(25(19-22)34-21-28(32)36-30(4,5)6)37(23-13-9-7-10-14-23)24-15-11-8-12-16-24;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h7-19H,20-21H2,1-6H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyMETXPSOXIRBJDY-UHFFFAOYSA-M
XLogP7.83
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.84
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22057182) is [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is METXPSOXIRBJDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.C7H5F3O3S/c1-29(2,3)35-27(31)20-33-22-17-18-26(25(19-22)34-21-28(32)36-30(4,5)6)37(23-13-9-7-10-14-23)24-15-11-8-12-16-24;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h7-19H,20-21H2,1-6H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 748.84 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).